5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide

C34H29NO2P2 — CID 139428897

IUPAC5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide
SMILESCCc1ccc2c(c1)P(=O)(c1ccccc1)c1cccc3c1N2c1ccc(CC)cc1P3(=O)c1ccccc1
InChIInChI=1S/C34H29NO2P2/c1-3-24-18-20-28-32(22-24)38(36,26-12-7-5-8-13-26)30-16-11-17-31-34(30)35(28)29-21-19-25(4-2)23-33(29)39(31,37)27-14-9-6-10-15-27/h5-23H,3-4H2,1-2H3
InChIKeyODQQQXOYOUUIKU-UHFFFAOYSA-N
MW545.56 g/mol
LogP6.19
Rot. Bonds4

About 5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide

5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide (PubChem CID 139428897) has the molecular formula C34H29NO2P2 and a molecular weight of 545.56 g/mol. Its IUPAC name is 5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide.

Molecular Properties

Compound Name5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide
PubChem CID139428897
Molecular FormulaC34H29NO2P2
Molecular Weight545.56 g/mol
Exact Mass545.17
IUPAC Name5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide
SMILESCCc1ccc2c(c1)P(=O)(c1ccccc1)c1cccc3c1N2c1ccc(CC)cc1P3(=O)c1ccccc1
InChIInChI=1S/C34H29NO2P2/c1-3-24-18-20-28-32(22-24)38(36,26-12-7-5-8-13-26)30-16-11-17-31-34(30)35(28)29-21-19-25(4-2)23-33(29)39(31,37)27-14-9-6-10-15-27/h5-23H,3-4H2,1-2H3
InChIKeyODQQQXOYOUUIKU-UHFFFAOYSA-N
XLogP6.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide?
The IUPAC name of 5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide (CID 139428897) is 5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide.
What is the SMILES notation for 5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide?
The canonical SMILES for 5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide is CCc1ccc2c(c1)P(=O)(c1ccccc1)c1cccc3c1N2c1ccc(CC)cc1P3(=O)c1ccccc1.
What is the InChIKey of 5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide?
The InChIKey is ODQQQXOYOUUIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO2P2/c1-3-24-18-20-28-32(22-24)38(36,26-12-7-5-8-13-26)30-16-11-17-31-34(30)35(28)29-21-19-25(4-2)23-33(29)39(31,37)27-14-9-6-10-15-27/h5-23H,3-4H2,1-2H3.
What are the key properties of 5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide?
5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide has a molecular weight of 545.56 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-diethyl-8,14-diphenyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 8,14-dioxide is sourced from PubChem (CID 139428897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).